1-[(tert-butyldimethylsilyl)oxy]propan-2-one

• ChemBase ID: 148026
• Molecular Formular: C9H20O2Si
• Molecular Mass: 188.3394
• Monoisotopic Mass: 188.12325641
• SMILES: CC(=O)CO[Si](C)(C)C(C)(C)C
• Canonical SMILES: CC(=O)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C9H20O2Si/c1-8(10)7-11-12(5,6)9(2,3)4/h7H2,1-6H3
• InChIKey: LHYDYTSJUGPFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butyldimethylsilyl)oxy]propan-2-one
• IUPAC Traditional name: 1-[(tert-butyldimethylsilyl)oxy]propan-2-one
• Synonyms: 1-(tert-Butyldimethylsilyloxy)-2-propanone; 1-(叔丁基二甲基硅氧基)-2-丙酮

Database IDs

• CAS Number: 74685-00-0
• MDL Number: MFCD01321330
• PubChem SID: 24871349; 162242206
• PubChem CID: 4124969

CALCULATED PROPERTIES

• Acid pKa: 18.455416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3872
• LogD (pH = 7.4): 2.3872
• Log P: 2.3872
• Molar Refractivity: 47.7451 cm^3
• Polarizability: 21.004597 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 35-38 °C/0.6 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CSi(CH3)2OCH2COCH3

DETAILS

Sigma Aldrich - 477257

Packaging
5, 25 mL in glass bottle